CID 3017386

63134-00-9

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₅

SMILES

CCOC(=NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)CC(=O)OCC

InChI

InChI=1S/C13H15ClN2O5/c1-3-20-12(8-13(17)21-4-2)15-11-7-9(16(18)19)5-6-10(11)14/h5-7H,3-4,8H2,1-2H3

InChIKey

UAILRSGTRBZCJH-UHFFFAOYSA-N

Compound name

ethyl 3-(2-chloro-5-nitrophenyl)imino-3-ethoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.06696 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.074236	169.6
[M+Na]+	337.056178	175.7
[M-H]-	313.059684	174.2
[M+NH4]+	332.100783	184.5
[M+K]+	353.030118	169.7
[M+H-H2O]+	297.064220	167.9
[M+HCOO]-	359.065161	190.9
[M+CH3COO]-	373.080811	201.9
[M+Na-2H]-	335.041626	173.2
[M]+	314.06641142	175.0
[M]-	314.06750858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe